tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C16H23N5O5S — CID 164872327

IUPACtert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCOCCn1ccc(S(=O)(=O)n2cc3c(n2)CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C16H23N5O5S/c1-16(2,3)26-15(22)19-9-12-10-21(17-13(12)11-19)27(23,24)14-5-6-20(18-14)7-8-25-4/h5-6,10H,7-9,11H2,1-4H3
InChIKeyZIDNMMVEORMHOZ-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.21
Rot. Bonds5

About tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 164872327) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID164872327
Molecular FormulaC16H23N5O5S
Molecular Weight397.46 g/mol
Exact Mass397.14
IUPAC Nametert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCOCCn1ccc(S(=O)(=O)n2cc3c(n2)CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C16H23N5O5S/c1-16(2,3)26-15(22)19-9-12-10-21(17-13(12)11-19)27(23,24)14-5-6-20(18-14)7-8-25-4/h5-6,10H,7-9,11H2,1-4H3
InChIKeyZIDNMMVEORMHOZ-UHFFFAOYSA-N
XLogP1.21
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872076
tert-butyl 2-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872233
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875886
tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875796
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
tert-butyl 2-[1-(3-methoxyphenyl)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156635001
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 129261973
tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
CID 68659021
tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 178141351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 164872327) is tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is COCCn1ccc(S(=O)(=O)n2cc3c(n2)CN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is ZIDNMMVEORMHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5S/c1-16(2,3)26-15(22)19-9-12-10-21(17-13(12)11-19)27(23,24)14-5-6-20(18-14)7-8-25-4/h5-6,10H,7-9,11H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 164872327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).